4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C16H21N3O4 — CID 122079465

IUPAC4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)NC2CCC(C(=O)O)CC2)ccc1C(N)=O
InChIInChI=1S/C16H21N3O4/c1-9-8-12(6-7-13(9)14(17)20)19-16(23)18-11-4-2-10(3-5-11)15(21)22/h6-8,10-11H,2-5H2,1H3,(H2,17,20)(H,21,22)(H2,18,19,23)
InChIKeyKZDITRNEOQBZJS-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.86
Rot. Bonds4

About 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122079465) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122079465
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)NC2CCC(C(=O)O)CC2)ccc1C(N)=O
InChIInChI=1S/C16H21N3O4/c1-9-8-12(6-7-13(9)14(17)20)19-16(23)18-11-4-2-10(3-5-11)15(21)22/h6-8,10-11H,2-5H2,1H3,(H2,17,20)(H,21,22)(H2,18,19,23)
InChIKeyKZDITRNEOQBZJS-UHFFFAOYSA-N
XLogP1.86
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
4-[(3-carbamoyl-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094809
4-[[4-(2-carbamoylphenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086156
3-[(4-carbamoyl-3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120549960
4-[(2-methyl-4-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088413
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094174
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
cis-(1R,3S)-3-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320365
4-[(3-phenoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122084514
4-[(3-cyclopropyl-4-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092618
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122079465) is 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is Cc1cc(NC(=O)NC2CCC(C(=O)O)CC2)ccc1C(N)=O.
What is the InChIKey of 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KZDITRNEOQBZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-9-8-12(6-7-13(9)14(17)20)19-16(23)18-11-4-2-10(3-5-11)15(21)22/h6-8,10-11H,2-5H2,1H3,(H2,17,20)(H,21,22)(H2,18,19,23).
What are the key properties of 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoyl-3-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122079465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).